#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000042
_chemical_name_systematic          'Strontium sulfate'
_chemical_name_mineral             'Celestine'
loop_
_publ_author_name
  'Simonov, M A'
  'Troyanov, S I'
_journal_name_full                 'Vestnik Moskovskogo Universiteta, Geologiya'
_journal_volume                    1987
_journal_year                      1987
_journal_page_first                77
_journal_page_last                 79
_cell_length_a                     8.389(4)
_cell_length_b                     5.365(3)
_cell_length_c                     6.885(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       309.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   2.000
  S6+    6.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Sr1   Sr2+   4 c 0.18389(5) 0.25 0.15831(6) 1.  0 d
  S1    S6+    4 c 0.4381(1) 0.75 0.1852(1) 1.  0 d
  O1    O2-    4 c 0.5942(4) 0.75 0.0941(5) 1.  0 d
  O2    O2-    4 c 0.3079(4) 0.75 0.0414(5) 1.  0 d
  O3    O2-    8 d 0.4223(3) 0.9752(5) 0.3099(3) 1.  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 5000042